methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide

C55H61BrN6O7S4 — CID 162082672

IUPACmethane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide
SMILESBr.C.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(C)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](N)c2csc(-c3cccs3)n2)cc1
InChIInChI=1S/C27H27N3O3S2.C16H16N2S2.C11H13NO4.CH4.BrH/c1-18-10-12-20(13-11-18)15-21(23-17-35-26(29-23)24-9-6-14-34-24)28-25(31)22(30-27(32)33-2)16-19-7-4-3-5-8-19;1-11-4-6-12(7-5-11)9-13(17)14-10-20-16(18-14)15-3-2-8-19-15;1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8;;/h3-14,17,21-22H,15-16H2,1-2H3,(H,28,31)(H,30,32);2-8,10,13H,9,17H2,1H3;2-6,9H,7H2,1H3,(H,12,15)(H,13,14);1H4;1H/t21-,22+;13-;9-;;/m110../s1
InChIKeyKUOGMZRLUULVHQ-CWFROHJASA-N
MW1126.30 g/mol
LogP12.22
Rot. Bonds17

About methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide

methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide (PubChem CID 162082672) has the molecular formula C55H61BrN6O7S4 and a molecular weight of 1126.30 g/mol. Its IUPAC name is methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide.

Molecular Properties

Compound Namemethane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide
PubChem CID162082672
Molecular FormulaC55H61BrN6O7S4
Molecular Weight1126.30 g/mol
Exact Mass1124.27
IUPAC Namemethane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide
SMILESBr.C.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(C)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](N)c2csc(-c3cccs3)n2)cc1
InChIInChI=1S/C27H27N3O3S2.C16H16N2S2.C11H13NO4.CH4.BrH/c1-18-10-12-20(13-11-18)15-21(23-17-35-26(29-23)24-9-6-14-34-24)28-25(31)22(30-27(32)33-2)16-19-7-4-3-5-8-19;1-11-4-6-12(7-5-11)9-13(17)14-10-20-16(18-14)15-3-2-8-19-15;1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8;;/h3-14,17,21-22H,15-16H2,1-2H3,(H,28,31)(H,30,32);2-8,10,13H,9,17H2,1H3;2-6,9H,7H2,1H3,(H,12,15)(H,13,14);1H4;1H/t21-,22+;13-;9-;;/m110../s1
InChIKeyKUOGMZRLUULVHQ-CWFROHJASA-N
XLogP12.22
TPSA194.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.30
LogP ≤ 512.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide?
The IUPAC name of methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide (CID 162082672) is methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide.
What is the SMILES notation for methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide?
The canonical SMILES for methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide is Br.C.COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(C)cc1)c1csc(-c2cccs2)n1.COC(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1ccc(C[C@@H](N)c2csc(-c3cccs3)n2)cc1.
What is the InChIKey of methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide?
The InChIKey is KUOGMZRLUULVHQ-CWFROHJASA-N. The full InChI is InChI=1S/C27H27N3O3S2.C16H16N2S2.C11H13NO4.CH4.BrH/c1-18-10-12-20(13-11-18)15-21(23-17-35-26(29-23)24-9-6-14-34-24)28-25(31)22(30-27(32)33-2)16-19-7-4-3-5-8-19;1-11-4-6-12(7-5-11)9-13(17)14-10-20-16(18-14)15-3-2-8-19-15;1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8;;/h3-14,17,21-22H,15-16H2,1-2H3,(H,28,31)(H,30,32);2-8,10,13H,9,17H2,1H3;2-6,9H,7H2,1H3,(H,12,15)(H,13,14);1H4;1H/t21-,22+;13-;9-;;/m110../s1.
What are the key properties of methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide?
methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide has a molecular weight of 1126.30 g/mol, XLogP of 12.22, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S)-2-(methoxycarbonylamino)-3-phenylpropanoic acid;methyl N-[(2S)-1-[[(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;(1R)-2-(4-methylphenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;hydrobromide is sourced from PubChem (CID 162082672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).